3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 452601
• 分子式: C21H18F3N3O4
• 平均质量: 433.3805296
• 单一同位素质量: 433.12494073
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc2c(c1)OCO2)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H18F3N3O4/c22-21(23,24)15-3-1-2-14(8-15)11-25-18(28)6-7-19-26-27-20(31-19)10-13-4-5-16-17(9-13)30-12-29-16/h1-5,8-9H,6-7,10-12H2,(H,25,28)
• InChIKey: KAXRXHWORRYIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.31674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.502306
• LogD (pH = 7.4): 2.5023055
• Log P: 2.502306
• 摩尔折射率: 104.5523 cm^3
• 极化性: 38.642296 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.47
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7